2-ethyl-6-[(6S)-5-hydroxy-6-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl]oxy-4-methyloxane-3,5-diol

C38H66O6 — CID 155377071

IUPAC2-ethyl-6-[(6S)-5-hydroxy-6-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl]oxy-4-methyloxane-3,5-diol
SMILESCCC1OC(OC(C)(C)CCC(O)[C@@H](C)[C@H]2CC[C@@]3(C)C4=C(CC[C@]23C)[C@@]2(C)CC[C@H](O)C(C)(C)C2CC4)C(O)C(C)C1O
InChIInChI=1S/C38H66O6/c1-11-28-31(41)23(3)32(42)33(43-28)44-34(4,5)18-16-27(39)22(2)24-14-20-38(10)26-12-13-29-35(6,7)30(40)17-19-36(29,8)25(26)15-21-37(24,38)9/h22-24,27-33,39-42H,11-21H2,1-10H3/t22-,23?,24+,27?,28?,29?,30-,31?,32?,33?,36+,37+,38-/m0/s1
InChIKeyYMEXITORHLQJBZ-OVZZPBQRSA-N
MW618.94 g/mol
LogP7.16
Rot. Bonds8

About 2-ethyl-6-[(6S)-5-hydroxy-6-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl]oxy-4-methyloxane-3,5-diol

2-ethyl-6-[(6S)-5-hydroxy-6-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl]oxy-4-methyloxane-3,5-diol (PubChem CID 155377071) has the molecular formula C38H66O6 and a molecular weight of 618.94 g/mol. Its IUPAC name is 2-ethyl-6-[(6S)-5-hydroxy-6-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl]oxy-4-methyloxane-3,5-diol.

Molecular Properties

Compound Name2-ethyl-6-[(6S)-5-hydroxy-6-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl]oxy-4-methyloxane-3,5-diol
PubChem CID155377071
Molecular FormulaC38H66O6
Molecular Weight618.94 g/mol
Exact Mass618.49
IUPAC Name2-ethyl-6-[(6S)-5-hydroxy-6-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl]oxy-4-methyloxane-3,5-diol
SMILESCCC1OC(OC(C)(C)CCC(O)[C@@H](C)[C@H]2CC[C@@]3(C)C4=C(CC[C@]23C)[C@@]2(C)CC[C@H](O)C(C)(C)C2CC4)C(O)C(C)C1O
InChIInChI=1S/C38H66O6/c1-11-28-31(41)23(3)32(42)33(43-28)44-34(4,5)18-16-27(39)22(2)24-14-20-38(10)26-12-13-29-35(6,7)30(40)17-19-36(29,8)25(26)15-21-37(24,38)9/h22-24,27-33,39-42H,11-21H2,1-10H3/t22-,23?,24+,27?,28?,29?,30-,31?,32?,33?,36+,37+,38-/m0/s1
InChIKeyYMEXITORHLQJBZ-OVZZPBQRSA-N
XLogP7.16
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.94
LogP ≤ 57.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-[(6S)-5-hydroxy-6-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl]oxy-4-methyloxane-3,5-diol?
The IUPAC name of 2-ethyl-6-[(6S)-5-hydroxy-6-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl]oxy-4-methyloxane-3,5-diol (CID 155377071) is 2-ethyl-6-[(6S)-5-hydroxy-6-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl]oxy-4-methyloxane-3,5-diol.
What is the SMILES notation for 2-ethyl-6-[(6S)-5-hydroxy-6-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl]oxy-4-methyloxane-3,5-diol?
The canonical SMILES for 2-ethyl-6-[(6S)-5-hydroxy-6-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl]oxy-4-methyloxane-3,5-diol is CCC1OC(OC(C)(C)CCC(O)[C@@H](C)[C@H]2CC[C@@]3(C)C4=C(CC[C@]23C)[C@@]2(C)CC[C@H](O)C(C)(C)C2CC4)C(O)C(C)C1O.
What is the InChIKey of 2-ethyl-6-[(6S)-5-hydroxy-6-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl]oxy-4-methyloxane-3,5-diol?
The InChIKey is YMEXITORHLQJBZ-OVZZPBQRSA-N. The full InChI is InChI=1S/C38H66O6/c1-11-28-31(41)23(3)32(42)33(43-28)44-34(4,5)18-16-27(39)22(2)24-14-20-38(10)26-12-13-29-35(6,7)30(40)17-19-36(29,8)25(26)15-21-37(24,38)9/h22-24,27-33,39-42H,11-21H2,1-10H3/t22-,23?,24+,27?,28?,29?,30-,31?,32?,33?,36+,37+,38-/m0/s1.
What are the key properties of 2-ethyl-6-[(6S)-5-hydroxy-6-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl]oxy-4-methyloxane-3,5-diol?
2-ethyl-6-[(6S)-5-hydroxy-6-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl]oxy-4-methyloxane-3,5-diol has a molecular weight of 618.94 g/mol, XLogP of 7.16, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-[(6S)-5-hydroxy-6-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl]oxy-4-methyloxane-3,5-diol is sourced from PubChem (CID 155377071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).