ethyl 2-[(3S,10S,13R,17R)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl carbonate

C26H40O4 — CID 70139220

IUPACethyl 2-[(3S,10S,13R,17R)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl carbonate
SMILESCCOC(=O)OCC[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3
InChIInChI=1S/C26H40O4/c1-6-29-23(28)30-16-13-17-7-9-19-18-8-10-21-24(2,3)22(27)12-15-26(21,5)20(18)11-14-25(17,19)4/h9,17,21-22,27H,6-8,10-16H2,1-5H3/t17-,21?,22+,25-,26-/m1/s1
InChIKeySMTAVVBECMMSRA-IAWDSNLNSA-N
MW416.60 g/mol
LogP6.19
Rot. Bonds4

About ethyl 2-[(3S,10S,13R,17R)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl carbonate

ethyl 2-[(3S,10S,13R,17R)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl carbonate (PubChem CID 70139220) has the molecular formula C26H40O4 and a molecular weight of 416.60 g/mol. Its IUPAC name is ethyl 2-[(3S,10S,13R,17R)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl carbonate.

Molecular Properties

Compound Nameethyl 2-[(3S,10S,13R,17R)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl carbonate
PubChem CID70139220
Molecular FormulaC26H40O4
Molecular Weight416.60 g/mol
Exact Mass416.29
IUPAC Nameethyl 2-[(3S,10S,13R,17R)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl carbonate
SMILESCCOC(=O)OCC[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3
InChIInChI=1S/C26H40O4/c1-6-29-23(28)30-16-13-17-7-9-19-18-8-10-21-24(2,3)22(27)12-15-26(21,5)20(18)11-14-25(17,19)4/h9,17,21-22,27H,6-8,10-16H2,1-5H3/t17-,21?,22+,25-,26-/m1/s1
InChIKeySMTAVVBECMMSRA-IAWDSNLNSA-N
XLogP6.19
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.60
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(3S,10S,13R,17R)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S,10S,13R,17R)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl carbonate?
The IUPAC name of ethyl 2-[(3S,10S,13R,17R)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl carbonate (CID 70139220) is ethyl 2-[(3S,10S,13R,17R)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl carbonate.
What is the SMILES notation for ethyl 2-[(3S,10S,13R,17R)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl carbonate?
The canonical SMILES for ethyl 2-[(3S,10S,13R,17R)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl carbonate is CCOC(=O)OCC[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3.
What is the InChIKey of ethyl 2-[(3S,10S,13R,17R)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl carbonate?
The InChIKey is SMTAVVBECMMSRA-IAWDSNLNSA-N. The full InChI is InChI=1S/C26H40O4/c1-6-29-23(28)30-16-13-17-7-9-19-18-8-10-21-24(2,3)22(27)12-15-26(21,5)20(18)11-14-25(17,19)4/h9,17,21-22,27H,6-8,10-16H2,1-5H3/t17-,21?,22+,25-,26-/m1/s1.
What are the key properties of ethyl 2-[(3S,10S,13R,17R)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl carbonate?
ethyl 2-[(3S,10S,13R,17R)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl carbonate has a molecular weight of 416.60 g/mol, XLogP of 6.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S,10S,13R,17R)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl carbonate is sourced from PubChem (CID 70139220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).