13-[(1R)-1-[(3aR,5R,6S,6aR)-6-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethoxy]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene

C49H38O9P2 — CID 101170116

IUPAC13-[(1R)-1-[(3aR,5R,6S,6aR)-6-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethoxy]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
SMILESC[C@@H](Op1oc2ccc3ccccc3c2c2c(ccc3ccccc32)o1)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1Op1oc2ccc3ccccc3c2c2c(ccc3ccccc32)o1
InChIInChI=1S/C49H38O9P2/c1-28(53-59-54-37-24-20-29-12-4-8-16-33(29)41(37)42-34-17-9-5-13-30(34)21-25-38(42)55-59)45-46(47-48(50-45)52-49(2,3)51-47)58-60-56-39-26-22-31-14-6-10-18-35(31)43(39)44-36-19-11-7-15-32(36)23-27-40(44)57-60/h4-28,45-48H,1-3H3/t28-,45-,46+,47-,48-/m1/s1
InChIKeyJZJTYKWMFZIHCY-XVCZWADKSA-N
MW832.78 g/mol
LogP13.70
Rot. Bonds5

About 13-[(1R)-1-[(3aR,5R,6S,6aR)-6-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethoxy]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene

13-[(1R)-1-[(3aR,5R,6S,6aR)-6-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethoxy]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene (PubChem CID 101170116) has the molecular formula C49H38O9P2 and a molecular weight of 832.78 g/mol. Its IUPAC name is 13-[(1R)-1-[(3aR,5R,6S,6aR)-6-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethoxy]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene.

Molecular Properties

Compound Name13-[(1R)-1-[(3aR,5R,6S,6aR)-6-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethoxy]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
PubChem CID101170116
Molecular FormulaC49H38O9P2
Molecular Weight832.78 g/mol
Exact Mass832.20
IUPAC Name13-[(1R)-1-[(3aR,5R,6S,6aR)-6-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethoxy]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
SMILESC[C@@H](Op1oc2ccc3ccccc3c2c2c(ccc3ccccc32)o1)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1Op1oc2ccc3ccccc3c2c2c(ccc3ccccc32)o1
InChIInChI=1S/C49H38O9P2/c1-28(53-59-54-37-24-20-29-12-4-8-16-33(29)41(37)42-34-17-9-5-13-30(34)21-25-38(42)55-59)45-46(47-48(50-45)52-49(2,3)51-47)58-60-56-39-26-22-31-14-6-10-18-35(31)43(39)44-36-19-11-7-15-32(36)23-27-40(44)57-60/h4-28,45-48H,1-3H3/t28-,45-,46+,47-,48-/m1/s1
InChIKeyJZJTYKWMFZIHCY-XVCZWADKSA-N
XLogP13.70
TPSA98.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.78
LogP ≤ 513.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 13-[(1R)-1-[(3aR,5R,6S,6aR)-6-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethoxy]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene with MolForge

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Related Compounds

13-[[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-propan-2-yl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 102136893
N-[(3aR,5S,6R,6aR)-2,2-dimethyl-5-(propoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine
CID 102592070
(1R)-1-[(3aR,5R,6S,6aR)-6-[(2-chloronaphthalen-1-yl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol
CID 54473641
13-methyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 11457340
(1R)-1-[(3aR,5R,6S,6aR)-6-[(2-chloronaphthalen-1-yl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol
CID 70479409
N-[(3aR,5S,6R,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-N-benzyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine
CID 102592076
(1S)-1-[(3aR,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol
CID 159325114
13-benzyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 101201599
13-methyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene;trimethylphosphane
CID 157162301
1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(naphthalen-1-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-one
CID 70479835
[6-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-4-trimethylsilylbenzo[d][1,3,2]benzodioxaphosphepin-8-yl]-trimethylsilane
CID 11974990
N,N-bis[(1S)-1-phenylethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine
CID 11731247

Frequently Asked Questions

What is the IUPAC name of 13-[(1R)-1-[(3aR,5R,6S,6aR)-6-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethoxy]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
The IUPAC name of 13-[(1R)-1-[(3aR,5R,6S,6aR)-6-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethoxy]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene (CID 101170116) is 13-[(1R)-1-[(3aR,5R,6S,6aR)-6-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethoxy]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene.
What is the SMILES notation for 13-[(1R)-1-[(3aR,5R,6S,6aR)-6-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethoxy]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
The canonical SMILES for 13-[(1R)-1-[(3aR,5R,6S,6aR)-6-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethoxy]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene is C[C@@H](Op1oc2ccc3ccccc3c2c2c(ccc3ccccc32)o1)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1Op1oc2ccc3ccccc3c2c2c(ccc3ccccc32)o1.
What is the InChIKey of 13-[(1R)-1-[(3aR,5R,6S,6aR)-6-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethoxy]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
The InChIKey is JZJTYKWMFZIHCY-XVCZWADKSA-N. The full InChI is InChI=1S/C49H38O9P2/c1-28(53-59-54-37-24-20-29-12-4-8-16-33(29)41(37)42-34-17-9-5-13-30(34)21-25-38(42)55-59)45-46(47-48(50-45)52-49(2,3)51-47)58-60-56-39-26-22-31-14-6-10-18-35(31)43(39)44-36-19-11-7-15-32(36)23-27-40(44)57-60/h4-28,45-48H,1-3H3/t28-,45-,46+,47-,48-/m1/s1.
What are the key properties of 13-[(1R)-1-[(3aR,5R,6S,6aR)-6-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethoxy]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
13-[(1R)-1-[(3aR,5R,6S,6aR)-6-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethoxy]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene has a molecular weight of 832.78 g/mol, XLogP of 13.70, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(1R)-1-[(3aR,5R,6S,6aR)-6-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethoxy]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene is sourced from PubChem (CID 101170116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).