(7R,11S,29S,33R)-20-chloro-11,29-dimethyl-19,21-dioxa-20-phosphanonacyclo[20.15.0.02,18.03,15.06,14.07,11.025,37.026,34.029,33]heptatriaconta-1(22),2(18),3(15),4,6(14),16,23,25(37),26(34),35-decaene

C36H36ClO2P — CID 101203940

IUPAC(7R,11S,29S,33R)-20-chloro-11,29-dimethyl-19,21-dioxa-20-phosphanonacyclo[20.15.0.02,18.03,15.06,14.07,11.025,37.026,34.029,33]heptatriaconta-1(22),2(18),3(15),4,6(14),16,23,25(37),26(34),35-decaene
SMILESC[C@@]12CCC[C@H]1c1ccc3c(ccc4op(Cl)oc5ccc6c7c(ccc6c5c43)[C@@H]3CCC[C@@]3(C)CC7)c1CC2
InChIInChI=1S/C36H36ClO2P/c1-35-17-3-5-29(35)25-7-9-27-21(23(25)15-19-35)11-13-31-33(27)34-28-10-8-26-24(16-20-36(2)18-4-6-30(26)36)22(28)12-14-32(34)39-40(37)38-31/h7-14,29-30H,3-6,15-20H2,1-2H3/t29-,30-,35-,36-/m0/s1
InChIKeyLTGFAKQQWQNYEK-ACZARZSMSA-N
MW567.11 g/mol
LogP12.04
Rot. Bonds

About (7R,11S,29S,33R)-20-chloro-11,29-dimethyl-19,21-dioxa-20-phosphanonacyclo[20.15.0.02,18.03,15.06,14.07,11.025,37.026,34.029,33]heptatriaconta-1(22),2(18),3(15),4,6(14),16,23,25(37),26(34),35-decaene

(7R,11S,29S,33R)-20-chloro-11,29-dimethyl-19,21-dioxa-20-phosphanonacyclo[20.15.0.02,18.03,15.06,14.07,11.025,37.026,34.029,33]heptatriaconta-1(22),2(18),3(15),4,6(14),16,23,25(37),26(34),35-decaene (PubChem CID 101203940) has the molecular formula C36H36ClO2P and a molecular weight of 567.11 g/mol. Its IUPAC name is (7R,11S,29S,33R)-20-chloro-11,29-dimethyl-19,21-dioxa-20-phosphanonacyclo[20.15.0.02,18.03,15.06,14.07,11.025,37.026,34.029,33]heptatriaconta-1(22),2(18),3(15),4,6(14),16,23,25(37),26(34),35-decaene.

Molecular Properties

Compound Name(7R,11S,29S,33R)-20-chloro-11,29-dimethyl-19,21-dioxa-20-phosphanonacyclo[20.15.0.02,18.03,15.06,14.07,11.025,37.026,34.029,33]heptatriaconta-1(22),2(18),3(15),4,6(14),16,23,25(37),26(34),35-decaene
PubChem CID101203940
Molecular FormulaC36H36ClO2P
Molecular Weight567.11 g/mol
Exact Mass566.21
IUPAC Name(7R,11S,29S,33R)-20-chloro-11,29-dimethyl-19,21-dioxa-20-phosphanonacyclo[20.15.0.02,18.03,15.06,14.07,11.025,37.026,34.029,33]heptatriaconta-1(22),2(18),3(15),4,6(14),16,23,25(37),26(34),35-decaene
SMILESC[C@@]12CCC[C@H]1c1ccc3c(ccc4op(Cl)oc5ccc6c7c(ccc6c5c43)[C@@H]3CCC[C@@]3(C)CC7)c1CC2
InChIInChI=1S/C36H36ClO2P/c1-35-17-3-5-29(35)25-7-9-27-21(23(25)15-19-35)11-13-31-33(27)34-28-10-8-26-24(16-20-36(2)18-4-6-30(26)36)22(28)12-14-32(34)39-40(37)38-31/h7-14,29-30H,3-6,15-20H2,1-2H3/t29-,30-,35-,36-/m0/s1
InChIKeyLTGFAKQQWQNYEK-ACZARZSMSA-N
XLogP12.04
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.11
LogP ≤ 512.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (7R,11S,29S,33R)-20-chloro-11,29-dimethyl-19,21-dioxa-20-phosphanonacyclo[20.15.0.02,18.03,15.06,14.07,11.025,37.026,34.029,33]heptatriaconta-1(22),2(18),3(15),4,6(14),16,23,25(37),26(34),35-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,11S,29S,33R)-20-chloro-11,29-dimethyl-19,21-dioxa-20-phosphanonacyclo[20.15.0.02,18.03,15.06,14.07,11.025,37.026,34.029,33]heptatriaconta-1(22),2(18),3(15),4,6(14),16,23,25(37),26(34),35-decaene?
The IUPAC name of (7R,11S,29S,33R)-20-chloro-11,29-dimethyl-19,21-dioxa-20-phosphanonacyclo[20.15.0.02,18.03,15.06,14.07,11.025,37.026,34.029,33]heptatriaconta-1(22),2(18),3(15),4,6(14),16,23,25(37),26(34),35-decaene (CID 101203940) is (7R,11S,29S,33R)-20-chloro-11,29-dimethyl-19,21-dioxa-20-phosphanonacyclo[20.15.0.02,18.03,15.06,14.07,11.025,37.026,34.029,33]heptatriaconta-1(22),2(18),3(15),4,6(14),16,23,25(37),26(34),35-decaene.
What is the SMILES notation for (7R,11S,29S,33R)-20-chloro-11,29-dimethyl-19,21-dioxa-20-phosphanonacyclo[20.15.0.02,18.03,15.06,14.07,11.025,37.026,34.029,33]heptatriaconta-1(22),2(18),3(15),4,6(14),16,23,25(37),26(34),35-decaene?
The canonical SMILES for (7R,11S,29S,33R)-20-chloro-11,29-dimethyl-19,21-dioxa-20-phosphanonacyclo[20.15.0.02,18.03,15.06,14.07,11.025,37.026,34.029,33]heptatriaconta-1(22),2(18),3(15),4,6(14),16,23,25(37),26(34),35-decaene is C[C@@]12CCC[C@H]1c1ccc3c(ccc4op(Cl)oc5ccc6c7c(ccc6c5c43)[C@@H]3CCC[C@@]3(C)CC7)c1CC2.
What is the InChIKey of (7R,11S,29S,33R)-20-chloro-11,29-dimethyl-19,21-dioxa-20-phosphanonacyclo[20.15.0.02,18.03,15.06,14.07,11.025,37.026,34.029,33]heptatriaconta-1(22),2(18),3(15),4,6(14),16,23,25(37),26(34),35-decaene?
The InChIKey is LTGFAKQQWQNYEK-ACZARZSMSA-N. The full InChI is InChI=1S/C36H36ClO2P/c1-35-17-3-5-29(35)25-7-9-27-21(23(25)15-19-35)11-13-31-33(27)34-28-10-8-26-24(16-20-36(2)18-4-6-30(26)36)22(28)12-14-32(34)39-40(37)38-31/h7-14,29-30H,3-6,15-20H2,1-2H3/t29-,30-,35-,36-/m0/s1.
What are the key properties of (7R,11S,29S,33R)-20-chloro-11,29-dimethyl-19,21-dioxa-20-phosphanonacyclo[20.15.0.02,18.03,15.06,14.07,11.025,37.026,34.029,33]heptatriaconta-1(22),2(18),3(15),4,6(14),16,23,25(37),26(34),35-decaene?
(7R,11S,29S,33R)-20-chloro-11,29-dimethyl-19,21-dioxa-20-phosphanonacyclo[20.15.0.02,18.03,15.06,14.07,11.025,37.026,34.029,33]heptatriaconta-1(22),2(18),3(15),4,6(14),16,23,25(37),26(34),35-decaene has a molecular weight of 567.11 g/mol, XLogP of 12.04, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,11S,29S,33R)-20-chloro-11,29-dimethyl-19,21-dioxa-20-phosphanonacyclo[20.15.0.02,18.03,15.06,14.07,11.025,37.026,34.029,33]heptatriaconta-1(22),2(18),3(15),4,6(14),16,23,25(37),26(34),35-decaene is sourced from PubChem (CID 101203940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).