[(4aS,6aR,11aS,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfanyl]acetate

C30H46O5S — CID 59624277

IUPAC[(4aS,6aR,11aS,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfanyl]acetate
SMILESCc1cc(OC(=O)CSCCOCCOCCO)cc2c1[C@]1(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@@H]1C2
InChIInChI=1S/C30H46O5S/c1-21-17-23(35-26(32)20-36-16-15-34-14-13-33-12-11-31)18-22-19-25-29(4)9-6-8-28(2,3)24(29)7-10-30(25,5)27(21)22/h17-18,24-25,31H,6-16,19-20H2,1-5H3/t24-,25-,29-,30+/m0/s1
InChIKeyQCBPGHZJFQFURG-HWUWQJTLSA-N
MW518.76 g/mol
LogP5.72
Rot. Bonds11

About [(4aS,6aR,11aS,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfanyl]acetate

[(4aS,6aR,11aS,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfanyl]acetate (PubChem CID 59624277) has the molecular formula C30H46O5S and a molecular weight of 518.76 g/mol. Its IUPAC name is [(4aS,6aR,11aS,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfanyl]acetate.

Molecular Properties

Compound Name[(4aS,6aR,11aS,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfanyl]acetate
PubChem CID59624277
Molecular FormulaC30H46O5S
Molecular Weight518.76 g/mol
Exact Mass518.31
IUPAC Name[(4aS,6aR,11aS,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfanyl]acetate
SMILESCc1cc(OC(=O)CSCCOCCOCCO)cc2c1[C@]1(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@@H]1C2
InChIInChI=1S/C30H46O5S/c1-21-17-23(35-26(32)20-36-16-15-34-14-13-33-12-11-31)18-22-19-25-29(4)9-6-8-28(2,3)24(29)7-10-30(25,5)27(21)22/h17-18,24-25,31H,6-16,19-20H2,1-5H3/t24-,25-,29-,30+/m0/s1
InChIKeyQCBPGHZJFQFURG-HWUWQJTLSA-N
XLogP5.72
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.76
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(4aS,6aR,11aS,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,6aR,11aS,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfanyl]acetate?
The IUPAC name of [(4aS,6aR,11aS,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfanyl]acetate (CID 59624277) is [(4aS,6aR,11aS,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfanyl]acetate.
What is the SMILES notation for [(4aS,6aR,11aS,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfanyl]acetate?
The canonical SMILES for [(4aS,6aR,11aS,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfanyl]acetate is Cc1cc(OC(=O)CSCCOCCOCCO)cc2c1[C@]1(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@@H]1C2.
What is the InChIKey of [(4aS,6aR,11aS,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfanyl]acetate?
The InChIKey is QCBPGHZJFQFURG-HWUWQJTLSA-N. The full InChI is InChI=1S/C30H46O5S/c1-21-17-23(35-26(32)20-36-16-15-34-14-13-33-12-11-31)18-22-19-25-29(4)9-6-8-28(2,3)24(29)7-10-30(25,5)27(21)22/h17-18,24-25,31H,6-16,19-20H2,1-5H3/t24-,25-,29-,30+/m0/s1.
What are the key properties of [(4aS,6aR,11aS,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfanyl]acetate?
[(4aS,6aR,11aS,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfanyl]acetate has a molecular weight of 518.76 g/mol, XLogP of 5.72, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6aR,11aS,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfanyl]acetate is sourced from PubChem (CID 59624277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).