(2R,5R,8R,11R,12S,17R,20R,23R)-2,7,7,11,17,21,21-heptamethyl-6,22-dioxapentacyclo[13.10.0.02,12.05,11.017,23]pentacos-1(15)-ene-8,20-diol

C60H100O8 — CID 139114314

IUPAC(2R,5R,8R,11R,12S,17R,20R,23R)-2,7,7,11,17,21,21-heptamethyl-6,22-dioxapentacyclo[13.10.0.02,12.05,11.017,23]pentacos-1(15)-ene-8,20-diol
SMILESCC1(C)O[C@@H]2CCC3=C(CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)O[C@@H]5CC[C@@]34C)C[C@@]2(C)CC[C@H]1O.CC1(C)O[C@@H]2CCC3=C(CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)O[C@@H]5CC[C@@]34C)C[C@@]2(C)CC[C@H]1O
InChIInChI=1S/2C30H50O4/c2*1-26(2)22(31)12-15-28(5)18-19-8-10-21-29(6,20(19)9-11-24(28)33-26)17-14-25-30(21,7)16-13-23(32)27(3,4)34-25/h2*21-25,31-32H,8-18H2,1-7H3/t2*21-,22+,23+,24+,25+,28+,29-,30+/m00/s1
InChIKeyPPMHWEMRCCMRPJ-QNFAEWABSA-N
MW949.45 g/mol
LogP12.65
Rot. Bonds

About (2R,5R,8R,11R,12S,17R,20R,23R)-2,7,7,11,17,21,21-heptamethyl-6,22-dioxapentacyclo[13.10.0.02,12.05,11.017,23]pentacos-1(15)-ene-8,20-diol

(2R,5R,8R,11R,12S,17R,20R,23R)-2,7,7,11,17,21,21-heptamethyl-6,22-dioxapentacyclo[13.10.0.02,12.05,11.017,23]pentacos-1(15)-ene-8,20-diol (PubChem CID 139114314) has the molecular formula C60H100O8 and a molecular weight of 949.45 g/mol. Its IUPAC name is (2R,5R,8R,11R,12S,17R,20R,23R)-2,7,7,11,17,21,21-heptamethyl-6,22-dioxapentacyclo[13.10.0.02,12.05,11.017,23]pentacos-1(15)-ene-8,20-diol.

Molecular Properties

Compound Name(2R,5R,8R,11R,12S,17R,20R,23R)-2,7,7,11,17,21,21-heptamethyl-6,22-dioxapentacyclo[13.10.0.02,12.05,11.017,23]pentacos-1(15)-ene-8,20-diol
PubChem CID139114314
Molecular FormulaC60H100O8
Molecular Weight949.45 g/mol
Exact Mass948.74
IUPAC Name(2R,5R,8R,11R,12S,17R,20R,23R)-2,7,7,11,17,21,21-heptamethyl-6,22-dioxapentacyclo[13.10.0.02,12.05,11.017,23]pentacos-1(15)-ene-8,20-diol
SMILESCC1(C)O[C@@H]2CCC3=C(CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)O[C@@H]5CC[C@@]34C)C[C@@]2(C)CC[C@H]1O.CC1(C)O[C@@H]2CCC3=C(CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)O[C@@H]5CC[C@@]34C)C[C@@]2(C)CC[C@H]1O
InChIInChI=1S/2C30H50O4/c2*1-26(2)22(31)12-15-28(5)18-19-8-10-21-29(6,20(19)9-11-24(28)33-26)17-14-25-30(21,7)16-13-23(32)27(3,4)34-25/h2*21-25,31-32H,8-18H2,1-7H3/t2*21-,22+,23+,24+,25+,28+,29-,30+/m00/s1
InChIKeyPPMHWEMRCCMRPJ-QNFAEWABSA-N
XLogP12.65
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.45
LogP ≤ 512.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,5R,8R,11R,12S,17R,20R,23R)-2,7,7,11,17,21,21-heptamethyl-6,22-dioxapentacyclo[13.10.0.02,12.05,11.017,23]pentacos-1(15)-ene-8,20-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

19-methoxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3(12)-en-8-ol
CID 550210
(1S,6R,8R,11S,15S,16R,19R,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3(12)-en-8-ol
CID 102118065
(3S,6R,11R,12S,16S,19R,21S)-19-methoxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(15)-en-8-one
CID 163022928
(3S,5aS,6S,7R,9aS)-6-[2-[(1S,3aS,5R,8aS)-1-hydroxy-1,4,4,6-tetramethyl-2,3,3a,5,8,8a-hexahydroazulen-5-yl]ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-3,7-diol
CID 23428145
(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-propan-2-yl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 21155620
(3S,5R,10S,13R,17R)-4,4,10,13,14-pentamethyl-17-propan-2-yl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 3082207
4-[(3S,5R,9R,10S,13R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-methyloxolan-2-one
CID 146262729
2-(4b,8,8-trimethyl-1,2,3,4,5,6,7,8a,9,10-decahydrophenanthren-2-yl)propan-2-ol
CID 162873139
4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,13,14-tetradecahydro-1H-picen-3-ol
CID 15559856
2-(4b,8,8-trimethyl-1,2,3,4,5,6,7,8a,9,10-decahydrophenanthren-2-yl)prop-2-en-1-ol
CID 162990965
6-[2-(7-hydroperoxy-1-hydroxy-1,4,4-trimethyl-6-methylidene-3,3a,5,7,8,8a-hexahydro-2H-azulen-5-yl)ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-3,7-diol
CID 163112450
(4aR,4bS,7S,8aR,10aR)-7-hydroxy-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-one
CID 135009606

Frequently Asked Questions

What is the IUPAC name of (2R,5R,8R,11R,12S,17R,20R,23R)-2,7,7,11,17,21,21-heptamethyl-6,22-dioxapentacyclo[13.10.0.02,12.05,11.017,23]pentacos-1(15)-ene-8,20-diol?
The IUPAC name of (2R,5R,8R,11R,12S,17R,20R,23R)-2,7,7,11,17,21,21-heptamethyl-6,22-dioxapentacyclo[13.10.0.02,12.05,11.017,23]pentacos-1(15)-ene-8,20-diol (CID 139114314) is (2R,5R,8R,11R,12S,17R,20R,23R)-2,7,7,11,17,21,21-heptamethyl-6,22-dioxapentacyclo[13.10.0.02,12.05,11.017,23]pentacos-1(15)-ene-8,20-diol.
What is the SMILES notation for (2R,5R,8R,11R,12S,17R,20R,23R)-2,7,7,11,17,21,21-heptamethyl-6,22-dioxapentacyclo[13.10.0.02,12.05,11.017,23]pentacos-1(15)-ene-8,20-diol?
The canonical SMILES for (2R,5R,8R,11R,12S,17R,20R,23R)-2,7,7,11,17,21,21-heptamethyl-6,22-dioxapentacyclo[13.10.0.02,12.05,11.017,23]pentacos-1(15)-ene-8,20-diol is CC1(C)O[C@@H]2CCC3=C(CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)O[C@@H]5CC[C@@]34C)C[C@@]2(C)CC[C@H]1O.CC1(C)O[C@@H]2CCC3=C(CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)O[C@@H]5CC[C@@]34C)C[C@@]2(C)CC[C@H]1O.
What is the InChIKey of (2R,5R,8R,11R,12S,17R,20R,23R)-2,7,7,11,17,21,21-heptamethyl-6,22-dioxapentacyclo[13.10.0.02,12.05,11.017,23]pentacos-1(15)-ene-8,20-diol?
The InChIKey is PPMHWEMRCCMRPJ-QNFAEWABSA-N. The full InChI is InChI=1S/2C30H50O4/c2*1-26(2)22(31)12-15-28(5)18-19-8-10-21-29(6,20(19)9-11-24(28)33-26)17-14-25-30(21,7)16-13-23(32)27(3,4)34-25/h2*21-25,31-32H,8-18H2,1-7H3/t2*21-,22+,23+,24+,25+,28+,29-,30+/m00/s1.
What are the key properties of (2R,5R,8R,11R,12S,17R,20R,23R)-2,7,7,11,17,21,21-heptamethyl-6,22-dioxapentacyclo[13.10.0.02,12.05,11.017,23]pentacos-1(15)-ene-8,20-diol?
(2R,5R,8R,11R,12S,17R,20R,23R)-2,7,7,11,17,21,21-heptamethyl-6,22-dioxapentacyclo[13.10.0.02,12.05,11.017,23]pentacos-1(15)-ene-8,20-diol has a molecular weight of 949.45 g/mol, XLogP of 12.65, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,8R,11R,12S,17R,20R,23R)-2,7,7,11,17,21,21-heptamethyl-6,22-dioxapentacyclo[13.10.0.02,12.05,11.017,23]pentacos-1(15)-ene-8,20-diol is sourced from PubChem (CID 139114314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).