tert-butyl N-[(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]carbamate

C29H35NO3 — CID 68583969

IUPACtert-butyl N-[(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]carbamate
SMILESCC#C[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(NC(=O)OC(C)(C)C)cc3CC[C@@H]2C1
InChIInChI=1S/C29H35NO3/c1-5-15-28(32)16-17-29(19-21-9-7-6-8-10-21)23(20-28)12-11-22-18-24(13-14-25(22)29)30-26(31)33-27(2,3)4/h6-10,13-14,18,23,32H,11-12,16-17,19-20H2,1-4H3,(H,30,31)/t23-,28-,29+/m1/s1
InChIKeyNUOPCXDPVUNZKC-ZPJFYFFZSA-N
MW445.60 g/mol
LogP6.01
Rot. Bonds3

About tert-butyl N-[(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]carbamate

tert-butyl N-[(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]carbamate (PubChem CID 68583969) has the molecular formula C29H35NO3 and a molecular weight of 445.60 g/mol. Its IUPAC name is tert-butyl N-[(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]carbamate
PubChem CID68583969
Molecular FormulaC29H35NO3
Molecular Weight445.60 g/mol
Exact Mass445.26
IUPAC Nametert-butyl N-[(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]carbamate
SMILESCC#C[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(NC(=O)OC(C)(C)C)cc3CC[C@@H]2C1
InChIInChI=1S/C29H35NO3/c1-5-15-28(32)16-17-29(19-21-9-7-6-8-10-21)23(20-28)12-11-22-18-24(13-14-25(22)29)30-26(31)33-27(2,3)4/h6-10,13-14,18,23,32H,11-12,16-17,19-20H2,1-4H3,(H,30,31)/t23-,28-,29+/m1/s1
InChIKeyNUOPCXDPVUNZKC-ZPJFYFFZSA-N
XLogP6.01
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.60
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]carbamate (CID 68583969) is tert-butyl N-[(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]carbamate is CC#C[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(NC(=O)OC(C)(C)C)cc3CC[C@@H]2C1.
What is the InChIKey of tert-butyl N-[(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]carbamate?
The InChIKey is NUOPCXDPVUNZKC-ZPJFYFFZSA-N. The full InChI is InChI=1S/C29H35NO3/c1-5-15-28(32)16-17-29(19-21-9-7-6-8-10-21)23(20-28)12-11-22-18-24(13-14-25(22)29)30-26(31)33-27(2,3)4/h6-10,13-14,18,23,32H,11-12,16-17,19-20H2,1-4H3,(H,30,31)/t23-,28-,29+/m1/s1.
What are the key properties of tert-butyl N-[(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]carbamate?
tert-butyl N-[(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]carbamate has a molecular weight of 445.60 g/mol, XLogP of 6.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]carbamate is sourced from PubChem (CID 68583969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).