(1R,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carbaldehyde

About (1R,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carbaldehyde

(1R,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carbaldehyde (PubChem CID 140677784) has the molecular formula C33H42F2N4O6 and a molecular weight of 628.72 g/mol. Its IUPAC name is (1R,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carbaldehyde.

Molecular Properties

Compound Name	(1R,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carbaldehyde
PubChem CID	140677784
Molecular Formula	C33H42F2N4O6
Molecular Weight	628.72 g/mol
Exact Mass	628.31
IUPAC Name	(1R,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carbaldehyde
SMILES	COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]2CC4CC4[C@H]2CCCCC3(F)F)[C@H](C=O)[C@@H]1C
InChI	InChI=1S/C33H42F2N4O6/c1-17-24(16-40)39-15-26(17)44-29-27(36-22-10-9-19(43-5)14-23(22)37-29)33(34,35)11-7-6-8-20-21-12-18(21)13-25(20)45-31(42)38-28(30(39)41)32(2,3)4/h9-10,14,16-18,20-21,24-26,28H,6-8,11-13,15H2,1-5H3,(H,38,42)/t17-,18?,20+,21?,24+,25+,26-,28+/m0/s1
InChIKey	SEGQXPUBIMLFFT-UZJSKWNJSA-N
XLogP	5.26
TPSA	119.95 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	2
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.72
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carbaldehyde?

The IUPAC name of (1R,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carbaldehyde (CID 140677784) is (1R,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carbaldehyde.

What is the SMILES notation for (1R,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carbaldehyde?

The canonical SMILES for (1R,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carbaldehyde is COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]2CC4CC4[C@H]2CCCCC3(F)F)[C@H](C=O)[C@@H]1C.

What is the InChIKey of (1R,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carbaldehyde?

The InChIKey is SEGQXPUBIMLFFT-UZJSKWNJSA-N. The full InChI is InChI=1S/C33H42F2N4O6/c1-17-24(16-40)39-15-26(17)44-29-27(36-22-10-9-19(43-5)14-23(22)37-29)33(34,35)11-7-6-8-20-21-12-18(21)13-25(20)45-31(42)38-28(30(39)41)32(2,3)4/h9-10,14,16-18,20-21,24-26,28H,6-8,11-13,15H2,1-5H3,(H,38,42)/t17-,18?,20+,21?,24+,25+,26-,28+/m0/s1.

What are the key properties of (1R,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carbaldehyde?

(1R,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carbaldehyde has a molecular weight of 628.72 g/mol, XLogP of 5.26, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carbaldehyde is sourced from PubChem (CID 140677784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).