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

C31H32NO6P — CID 102592070

IUPACN-[(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
SMILESCCCOC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1Np1oc2ccc3ccccc3c2c2c(ccc3ccccc32)o1
InChIInChI=1S/C31H32NO6P/c1-4-17-33-18-25-28(29-30(34-25)36-31(2,3)35-29)32-39-37-23-15-13-19-9-5-7-11-21(19)26(23)27-22-12-8-6-10-20(22)14-16-24(27)38-39/h5-16,25,28-30,32H,4,17-18H2,1-3H3/t25-,28-,29-,30-/m1/s1
InChIKeyBBEDLAWCTBYQFA-LOIHPRHOSA-N
MW545.57 g/mol
LogP7.81
Rot. Bonds6

About 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

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 (PubChem CID 102592070) has the molecular formula C31H32NO6P and a molecular weight of 545.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID102592070
Molecular FormulaC31H32NO6P
Molecular Weight545.57 g/mol
Exact Mass545.20
IUPAC NameN-[(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
SMILESCCCOC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1Np1oc2ccc3ccccc3c2c2c(ccc3ccccc32)o1
InChIInChI=1S/C31H32NO6P/c1-4-17-33-18-25-28(29-30(34-25)36-31(2,3)35-29)32-39-37-23-15-13-19-9-5-7-11-21(19)26(23)27-22-12-8-6-10-20(22)14-16-24(27)38-39/h5-16,25,28-30,32H,4,17-18H2,1-3H3/t25-,28-,29-,30-/m1/s1
InChIKeyBBEDLAWCTBYQFA-LOIHPRHOSA-N
XLogP7.81
TPSA75.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.57
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCOC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1Np1oc2ccc3ccccc3c2c2c(ccc3ccccc32)o1.
What is the InChIKey of 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?
The InChIKey is BBEDLAWCTBYQFA-LOIHPRHOSA-N. The full InChI is InChI=1S/C31H32NO6P/c1-4-17-33-18-25-28(29-30(34-25)36-31(2,3)35-29)32-39-37-23-15-13-19-9-5-7-11-21(19)26(23)27-22-12-8-6-10-20(22)14-16-24(27)38-39/h5-16,25,28-30,32H,4,17-18H2,1-3H3/t25-,28-,29-,30-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 545.57 g/mol, XLogP of 7.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102592070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).